2-[(1aS,2S,2'S,2aR,6R,6aS,7R,7aS)-2,6-dihydroxy-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]ethyl 3-methylbut-2-enoate
PubChem CID: 101318126
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| Topological Polar Surface Area | 88.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(1aS,2S,2'S,2aR,6R,6aS,7R,7aS)-2,6-dihydroxy-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]ethyl 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C25H40O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MWCGGWSXJQDZOY-DGNUCHATSA-N |
| Fcsp3 | 0.88 |
| Logs | -4.608 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.509 |
| Compound Name | 2-[(1aS,2S,2'S,2aR,6R,6aS,7R,7aS)-2,6-dihydroxy-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]ethyl 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 436.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.396651800000001 |
| Inchi | InChI=1S/C25H40O6/c1-15(2)14-17(27)29-13-12-22(5)10-11-25(31-22)23(6)16(26)8-9-21(3,4)19(23)18(28)20-24(25,7)30-20/h14,16,18-20,26,28H,8-13H2,1-7H3/t16-,18+,19-,20+,22+,23-,24+,25-/m1/s1 |
| Smiles | CC(=CC(=O)OCC[C@@]1(CC[C@@]2(O1)[C@@]3([C@@H](CCC([C@H]3[C@@H]([C@H]4[C@@]2(O4)C)O)(C)C)O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Philadelphicus (Plant) Rel Props:Source_db:cmaup_ingredients